butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol

C38H78O7S2 — CID 159499403

IUPACbutane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCCCS.COCCCCO.COCCCCSC(C)=O.OCCCCO
InChIInChI=1S/C22H42OS.C7H14O2S.C5H12O2.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24;1-7(8)10-6-4-3-5-9-2;1-7-5-3-2-4-6;5-3-1-2-4-6/h6-7,9-10,24H,2-5,8,11-22H2,1H3;3-6H2,1-2H3;6H,2-5H2,1H3;5-6H,1-4H2/b7-6-,10-9-;;;
InChIKeyLZEPXIKFPNBRCQ-NNGZTJITSA-N
MW711.17 g/mol
LogP9.38
Rot. Bonds31

About butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol

butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol (PubChem CID 159499403) has the molecular formula C38H78O7S2 and a molecular weight of 711.17 g/mol. Its IUPAC name is butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol.

Molecular Properties

Compound Namebutane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol
PubChem CID159499403
Molecular FormulaC38H78O7S2
Molecular Weight711.17 g/mol
Exact Mass710.52
IUPAC Namebutane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCCCS.COCCCCO.COCCCCSC(C)=O.OCCCCO
InChIInChI=1S/C22H42OS.C7H14O2S.C5H12O2.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24;1-7(8)10-6-4-3-5-9-2;1-7-5-3-2-4-6;5-3-1-2-4-6/h6-7,9-10,24H,2-5,8,11-22H2,1H3;3-6H2,1-2H3;6H,2-5H2,1H3;5-6H,1-4H2/b7-6-,10-9-;;;
InChIKeyLZEPXIKFPNBRCQ-NNGZTJITSA-N
XLogP9.38
TPSA105.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.17
LogP ≤ 59.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol with MolForge

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Related Compounds

S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate
CID 129282162
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
(7Z,10Z)-hexadeca-7,10-dien-1-ol
CID 129115258
pentadeca-6,9-dien-1-ol
CID 548865
heptadeca-8,11-diene-1-thiol
CID 76749812
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
acetic acid;2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 71341370
(14Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175206596
(11Z)-icosa-5,8,11,14-tetraen-1-ol
CID 175962679
(Z)-22-methoxydocos-9-ene
CID 139489496
icosa-5,8,11,14-tetraen-1-ol
CID 4282256
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol?
The IUPAC name of butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol (CID 159499403) is butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol.
What is the SMILES notation for butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol?
The canonical SMILES for butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol is CCCCC/C=C\C/C=C\CCCCCCCCOCCCCS.COCCCCO.COCCCCSC(C)=O.OCCCCO.
What is the InChIKey of butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol?
The InChIKey is LZEPXIKFPNBRCQ-NNGZTJITSA-N. The full InChI is InChI=1S/C22H42OS.C7H14O2S.C5H12O2.C4H10O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24;1-7(8)10-6-4-3-5-9-2;1-7-5-3-2-4-6;5-3-1-2-4-6/h6-7,9-10,24H,2-5,8,11-22H2,1H3;3-6H2,1-2H3;6H,2-5H2,1H3;5-6H,1-4H2/b7-6-,10-9-;;;.
What are the key properties of butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol?
butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol has a molecular weight of 711.17 g/mol, XLogP of 9.38, 31 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol is sourced from PubChem (CID 159499403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).