1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol

C8H14S3 — CID 91750626

IUPAC1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol
SMILESCC(S)CC1SC=CC(C)S1
InChIInChI=1S/C8H14S3/c1-6(9)5-8-10-4-3-7(2)11-8/h3-4,6-9H,5H2,1-2H3
InChIKeyKIZYPBJKLBKTGJ-UHFFFAOYSA-N
MW206.40 g/mol
LogP3.40
Rot. Bonds2

About 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol

1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol (PubChem CID 91750626) has the molecular formula C8H14S3 and a molecular weight of 206.40 g/mol. Its IUPAC name is 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol.

Molecular Properties

Compound Name1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol
PubChem CID91750626
Molecular FormulaC8H14S3
Molecular Weight206.40 g/mol
Exact Mass206.03
IUPAC Name1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol
SMILESCC(S)CC1SC=CC(C)S1
InChIInChI=1S/C8H14S3/c1-6(9)5-8-10-4-3-7(2)11-8/h3-4,6-9H,5H2,1-2H3
InChIKeyKIZYPBJKLBKTGJ-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-1,3-dithiacyclohex-4-ene
CID 6428996
2-Allyl-1,3-dithiane
CID 11073723
4-Methyl-2-[(1E)-1-propenyl]-4H-1,3-dithiine
CID 5367950
4-[(E)-but-2-enyl]sulfanyl-4-methylsulfanylpent-1-ene
CID 12401991
2-Methyl-2-prop-2-enyl-1,3-dithiane
CID 12524549
2-(2-Ethylsulfanylethyl)-2-prop-2-enyl-1,3-dithiane
CID 12530329
1-(2-Methyl-2-thienylthio)-ethanethiol
CID 129675723
4-Ethylsulfanyl-4-methylsulfanylhex-1-ene
CID 134929668
4-Methyl-2-propenyl-1,3-dithiacyclohex-5-ene
CID 559143
2-(1-Thia-2-cyclohexen-6-yl)-1,3-dithia-cyclohex-5-ene
CID 85564914
4-methyl-2-prop-2-enyl-4H-1,3-dithiine
CID 101928445
5-Ethyl-2,3-dimethyl-2,3-dihydro-1,4-dithiine
CID 12920053

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol?
The IUPAC name of 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol (CID 91750626) is 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol.
What is the SMILES notation for 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol?
The canonical SMILES for 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol is CC(S)CC1SC=CC(C)S1.
What is the InChIKey of 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol?
The InChIKey is KIZYPBJKLBKTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S3/c1-6(9)5-8-10-4-3-7(2)11-8/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol?
1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol has a molecular weight of 206.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-4H-1,3-dithiin-2-yl)propane-2-thiol is sourced from PubChem (CID 91750626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).