thian-3-ylmethanethiol

C6H12S2 — CID 83678909

IUPACthian-3-ylmethanethiol
SMILESSCC1CCCSC1
InChIInChI=1S/C6H12S2/c7-4-6-2-1-3-8-5-6/h6-7H,1-5H2
InChIKeyVCRMNRRKOUNTAY-UHFFFAOYSA-N
MW148.30 g/mol
LogP2.06
Rot. Bonds1

About thian-3-ylmethanethiol

thian-3-ylmethanethiol (PubChem CID 83678909) has the molecular formula C6H12S2 and a molecular weight of 148.30 g/mol. Its IUPAC name is thian-3-ylmethanethiol.

Molecular Properties

Compound Namethian-3-ylmethanethiol
PubChem CID83678909
Molecular FormulaC6H12S2
Molecular Weight148.30 g/mol
Exact Mass148.04
IUPAC Namethian-3-ylmethanethiol
SMILESSCC1CCCSC1
InChIInChI=1S/C6H12S2/c7-4-6-2-1-3-8-5-6/h6-7H,1-5H2
InChIKeyVCRMNRRKOUNTAY-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethylthiepane
CID 58143173
thian-3-ylmethanesulfonamide
CID 115020407
(2S)-1-(thian-3-yl)propan-2-amine
CID 157129438
1-(thian-3-ylmethyl)cyclobutan-1-ol
CID 115073620
cyclononylmethanethiol
CID 88545398
1-[2-(thian-3-yl)ethyl]cyclopentan-1-amine
CID 115074209
6-(thian-3-ylmethyl)pyridazine-3,4-diamine
CID 117106261
2-fluoro-3-(thian-3-yl)propanoyl chloride
CID 105464621
N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride
CID 82395503
1-(diaminomethylidene)-2-(thian-3-ylmethyl)guanidine
CID 130816153
1-(azetidin-3-ylmethyl)-3-(thian-3-ylmethyl)urea
CID 117235168
(Z)-4-(thian-3-yl)but-2-ene-1-sulfonyl chloride
CID 117267782

Frequently Asked Questions

What is the IUPAC name of thian-3-ylmethanethiol?
The IUPAC name of thian-3-ylmethanethiol (CID 83678909) is thian-3-ylmethanethiol.
What is the SMILES notation for thian-3-ylmethanethiol?
The canonical SMILES for thian-3-ylmethanethiol is SCC1CCCSC1.
What is the InChIKey of thian-3-ylmethanethiol?
The InChIKey is VCRMNRRKOUNTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S2/c7-4-6-2-1-3-8-5-6/h6-7H,1-5H2.
What are the key properties of thian-3-ylmethanethiol?
thian-3-ylmethanethiol has a molecular weight of 148.30 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thian-3-ylmethanethiol is sourced from PubChem (CID 83678909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).