(3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine

C8H11ClS — CID 155050833

IUPAC(3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine
SMILESCC1=C(Cl)C=C[C@H](C)CS1
InChIInChI=1S/C8H11ClS/c1-6-3-4-8(9)7(2)10-5-6/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyRFHKPUMRRVRBQP-LURJTMIESA-N
MW174.70 g/mol
LogP3.40
Rot. Bonds

About (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine

(3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine (PubChem CID 155050833) has the molecular formula C8H11ClS and a molecular weight of 174.70 g/mol. Its IUPAC name is (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine.

Molecular Properties

Compound Name(3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine
PubChem CID155050833
Molecular FormulaC8H11ClS
Molecular Weight174.70 g/mol
Exact Mass174.03
IUPAC Name(3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine
SMILESCC1=C(Cl)C=C[C@H](C)CS1
InChIInChI=1S/C8H11ClS/c1-6-3-4-8(9)7(2)10-5-6/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyRFHKPUMRRVRBQP-LURJTMIESA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.70
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine?
The IUPAC name of (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine (CID 155050833) is (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine.
What is the SMILES notation for (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine?
The canonical SMILES for (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine is CC1=C(Cl)C=C[C@H](C)CS1.
What is the InChIKey of (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine?
The InChIKey is RFHKPUMRRVRBQP-LURJTMIESA-N. The full InChI is InChI=1S/C8H11ClS/c1-6-3-4-8(9)7(2)10-5-6/h3-4,6H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine?
(3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine has a molecular weight of 174.70 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine is sourced from PubChem (CID 155050833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).