2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol

C15H32O3S3 — CID 87177951

IUPAC2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol
SMILESOCC(CO)C(CO)C(CCCS)(CCCS)CCCS
InChIInChI=1S/C15H32O3S3/c16-10-13(11-17)14(12-18)15(4-1-7-19,5-2-8-20)6-3-9-21/h13-14,16-21H,1-12H2
InChIKeyQHUGBOCKYKRDGC-UHFFFAOYSA-N
MW356.62 g/mol
LogP2.31
Rot. Bonds14

About 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol

2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol (PubChem CID 87177951) has the molecular formula C15H32O3S3 and a molecular weight of 356.62 g/mol. Its IUPAC name is 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol.

Molecular Properties

Compound Name2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol
PubChem CID87177951
Molecular FormulaC15H32O3S3
Molecular Weight356.62 g/mol
Exact Mass356.15
IUPAC Name2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol
SMILESOCC(CO)C(CO)C(CCCS)(CCCS)CCCS
InChIInChI=1S/C15H32O3S3/c16-10-13(11-17)14(12-18)15(4-1-7-19,5-2-8-20)6-3-9-21/h13-14,16-21H,1-12H2
InChIKeyQHUGBOCKYKRDGC-UHFFFAOYSA-N
XLogP2.31
TPSA60.69 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol?
The IUPAC name of 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol (CID 87177951) is 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol.
What is the SMILES notation for 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol?
The canonical SMILES for 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol is OCC(CO)C(CO)C(CCCS)(CCCS)CCCS.
What is the InChIKey of 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol?
The InChIKey is QHUGBOCKYKRDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O3S3/c16-10-13(11-17)14(12-18)15(4-1-7-19,5-2-8-20)6-3-9-21/h13-14,16-21H,1-12H2.
What are the key properties of 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol?
2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol has a molecular weight of 356.62 g/mol, XLogP of 2.31, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-(hydroxymethyl)butane-1,4-diol is sourced from PubChem (CID 87177951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).