[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol

C14H18S6 — CID 22601988

IUPAC[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol
SMILESSCC1CSC(c2cccc(C3SCC(CS)S3)c2)S1
InChIInChI=1S/C14H18S6/c15-5-11-7-17-13(19-11)9-2-1-3-10(4-9)14-18-8-12(6-16)20-14/h1-4,11-16H,5-8H2
InChIKeyNAWSSKLPDGVYKM-UHFFFAOYSA-N
MW378.70 g/mol
LogP5.24
Rot. Bonds4

About [2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol

[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol (PubChem CID 22601988) has the molecular formula C14H18S6 and a molecular weight of 378.70 g/mol. Its IUPAC name is [2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol
PubChem CID22601988
Molecular FormulaC14H18S6
Molecular Weight378.70 g/mol
Exact Mass377.97
IUPAC Name[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol
SMILESSCC1CSC(c2cccc(C3SCC(CS)S3)c2)S1
InChIInChI=1S/C14H18S6/c15-5-11-7-17-13(19-11)9-2-1-3-10(4-9)14-18-8-12(6-16)20-14/h1-4,11-16H,5-8H2
InChIKeyNAWSSKLPDGVYKM-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.70
LogP ≤ 55.24
H-Bond Donors ≤ 52
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-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol?
The IUPAC name of [2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol (CID 22601988) is [2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol.
What is the SMILES notation for [2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol?
The canonical SMILES for [2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol is SCC1CSC(c2cccc(C3SCC(CS)S3)c2)S1.
What is the InChIKey of [2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol?
The InChIKey is NAWSSKLPDGVYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S6/c15-5-11-7-17-13(19-11)9-2-1-3-10(4-9)14-18-8-12(6-16)20-14/h1-4,11-16H,5-8H2.
What are the key properties of [2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol?
[2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol has a molecular weight of 378.70 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]phenyl]-1,3-dithiolan-4-yl]methanethiol is sourced from PubChem (CID 22601988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).