1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane

C16H35O3PS — CID 170848700

IUPAC1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane
SMILESCCCCCCOP(=O)(OCCCCCC)SCCCC
InChIInChI=1S/C16H35O3PS/c1-4-7-10-12-14-18-20(17,21-16-9-6-3)19-15-13-11-8-5-2/h4-16H2,1-3H3
InChIKeyTVDRPPDIAMHPRQ-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.82
Rot. Bonds16

About 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane

1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane (PubChem CID 170848700) has the molecular formula C16H35O3PS and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane.

Molecular Properties

Compound Name1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane
PubChem CID170848700
Molecular FormulaC16H35O3PS
Molecular Weight338.49 g/mol
Exact Mass338.20
IUPAC Name1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane
SMILESCCCCCCOP(=O)(OCCCCCC)SCCCC
InChIInChI=1S/C16H35O3PS/c1-4-7-10-12-14-18-20(17,21-16-9-6-3)19-15-13-11-8-5-2/h4-16H2,1-3H3
InChIKeyTVDRPPDIAMHPRQ-UHFFFAOYSA-N
XLogP6.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
CID 88718866
1-[decoxy(octylsulfanyl)phosphoryl]oxydecane
CID 88718944
1-[bis(2-ethoxyethoxy)phosphorylsulfanyl]nonane
CID 21153148
octoxy-bis(octylsulfanyl)-sulfanylidene-λ5-phosphane
CID 54515285
didecoxy-decylsulfanyl-sulfanylidene-lambda5-phosphane
CID 12598537
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[butylsulfanyl(methyl)phosphoryl]oxybutane
CID 3084236
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
hydroxy-sulfanylidene-triacontoxy-triacontylsulfanyl-λ5-phosphane
CID 161189025
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553

Frequently Asked Questions

What is the IUPAC name of 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane?
The IUPAC name of 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane (CID 170848700) is 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane.
What is the SMILES notation for 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane?
The canonical SMILES for 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane is CCCCCCOP(=O)(OCCCCCC)SCCCC.
What is the InChIKey of 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane?
The InChIKey is TVDRPPDIAMHPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O3PS/c1-4-7-10-12-14-18-20(17,21-16-9-6-3)19-15-13-11-8-5-2/h4-16H2,1-3H3.
What are the key properties of 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane?
1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane has a molecular weight of 338.49 g/mol, XLogP of 6.82, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane is sourced from PubChem (CID 170848700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).