(3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine

C14H24S — CID 174002683

IUPAC(3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine
SMILESCCC1CC2C=C[C@@H](C)C[C@H]2CS[C@H]1C
InChIInChI=1S/C14H24S/c1-4-12-8-13-6-5-10(2)7-14(13)9-15-11(12)3/h5-6,10-14H,4,7-9H2,1-3H3/t10-,11+,12?,13?,14+/m1/s1
InChIKeyVLKOLVAOFYRDRF-CJQNXBEJSA-N
MW224.41 g/mol
LogP4.37
Rot. Bonds1

About (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine

(3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine (PubChem CID 174002683) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine.

Molecular Properties

Compound Name(3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine
PubChem CID174002683
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name(3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine
SMILESCCC1CC2C=C[C@@H](C)C[C@H]2CS[C@H]1C
InChIInChI=1S/C14H24S/c1-4-12-8-13-6-5-10(2)7-14(13)9-15-11(12)3/h5-6,10-14H,4,7-9H2,1-3H3/t10-,11+,12?,13?,14+/m1/s1
InChIKeyVLKOLVAOFYRDRF-CJQNXBEJSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
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5-(2-Butylsulfanylethyl)bicyclo[2.2.1]hept-2-ene
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1,2,4a,6,7,7a,11a,11b-Octahydrobenzo[d][1]benzothiepine
CID 53712380

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine?
The IUPAC name of (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine (CID 174002683) is (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine.
What is the SMILES notation for (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine?
The canonical SMILES for (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine is CCC1CC2C=C[C@@H](C)C[C@H]2CS[C@H]1C.
What is the InChIKey of (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine?
The InChIKey is VLKOLVAOFYRDRF-CJQNXBEJSA-N. The full InChI is InChI=1S/C14H24S/c1-4-12-8-13-6-5-10(2)7-14(13)9-15-11(12)3/h5-6,10-14H,4,7-9H2,1-3H3/t10-,11+,12?,13?,14+/m1/s1.
What are the key properties of (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine?
(3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine has a molecular weight of 224.41 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9aR)-4-ethyl-3,8-dimethyl-1,3,4,5,5a,8,9,9a-octahydro-2-benzothiepine is sourced from PubChem (CID 174002683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).