O-heptadec-1-en-6-yl methylsulfanylmethanethioate

C19H36OS2 — CID 16741421

IUPACO-heptadec-1-en-6-yl methylsulfanylmethanethioate
SMILESC=CCCCC(CCCCCCCCCCC)OC(=S)SC
InChIInChI=1S/C19H36OS2/c1-4-6-8-9-10-11-12-13-15-17-18(16-14-7-5-2)20-19(21)22-3/h5,18H,2,4,6-17H2,1,3H3
InChIKeyUXUPELXRFIYXTJ-UHFFFAOYSA-N
MW344.63 g/mol
LogP7.30
Rot. Bonds15

About O-heptadec-1-en-6-yl methylsulfanylmethanethioate

O-heptadec-1-en-6-yl methylsulfanylmethanethioate (PubChem CID 16741421) has the molecular formula C19H36OS2 and a molecular weight of 344.63 g/mol. Its IUPAC name is O-heptadec-1-en-6-yl methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-heptadec-1-en-6-yl methylsulfanylmethanethioate
PubChem CID16741421
Molecular FormulaC19H36OS2
Molecular Weight344.63 g/mol
Exact Mass344.22
IUPAC NameO-heptadec-1-en-6-yl methylsulfanylmethanethioate
SMILESC=CCCCC(CCCCCCCCCCC)OC(=S)SC
InChIInChI=1S/C19H36OS2/c1-4-6-8-9-10-11-12-13-15-17-18(16-14-7-5-2)20-19(21)22-3/h5,18H,2,4,6-17H2,1,3H3
InChIKeyUXUPELXRFIYXTJ-UHFFFAOYSA-N
XLogP7.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-(11-phenylmethoxyundec-1-en-6-yl) methylsulfanylmethanethioate
CID 102520292
O-tridec-12-en-3-yl 2-methylpropanethioate
CID 56982072
dec-9-en-3-yl nonanoate
CID 173316270
nonadec-18-en-7-ol
CID 54362965
(9S)-heptadec-1-en-9-ol
CID 86644250
O-hexan-3-yl methylsulfanylmethanethioate
CID 134886877
6-ethyltridec-1-ene
CID 174048481
heptadecan-8-yl prop-2-enoate
CID 121420657
nonacosa-1,28-dien-15-yl acetate
CID 101064980
octadecan-6-yl prop-2-enoate
CID 91523695
12-pentyltricosa-1,22-diene
CID 102409743
7-pentyltridec-1-ene
CID 123620244

Frequently Asked Questions

What is the IUPAC name of O-heptadec-1-en-6-yl methylsulfanylmethanethioate?
The IUPAC name of O-heptadec-1-en-6-yl methylsulfanylmethanethioate (CID 16741421) is O-heptadec-1-en-6-yl methylsulfanylmethanethioate.
What is the SMILES notation for O-heptadec-1-en-6-yl methylsulfanylmethanethioate?
The canonical SMILES for O-heptadec-1-en-6-yl methylsulfanylmethanethioate is C=CCCCC(CCCCCCCCCCC)OC(=S)SC.
What is the InChIKey of O-heptadec-1-en-6-yl methylsulfanylmethanethioate?
The InChIKey is UXUPELXRFIYXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36OS2/c1-4-6-8-9-10-11-12-13-15-17-18(16-14-7-5-2)20-19(21)22-3/h5,18H,2,4,6-17H2,1,3H3.
What are the key properties of O-heptadec-1-en-6-yl methylsulfanylmethanethioate?
O-heptadec-1-en-6-yl methylsulfanylmethanethioate has a molecular weight of 344.63 g/mol, XLogP of 7.30, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-heptadec-1-en-6-yl methylsulfanylmethanethioate is sourced from PubChem (CID 16741421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).