(9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine

C22H33NS — CID 71234951

IUPAC(9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine
SMILESCC1C=CC(C2(C)C=C3C(CC2N)SC2(C)CC(C)C=C[C@@H]32)CC1
InChIInChI=1S/C22H33NS/c1-14-5-8-16(9-6-14)21(3)13-17-18-10-7-15(2)12-22(18,4)24-19(17)11-20(21)23/h5,7-8,10,13-16,18-20H,6,9,11-12,23H2,1-4H3/t14?,15?,16?,18-,19?,20?,21?,22?/m0/s1
InChIKeyBDXBFRQFPHYPNS-AWZBYOOUSA-N
MW343.58 g/mol
LogP5.34
Rot. Bonds1

About (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine

(9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine (PubChem CID 71234951) has the molecular formula C22H33NS and a molecular weight of 343.58 g/mol. Its IUPAC name is (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine.

Molecular Properties

Compound Name(9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine
PubChem CID71234951
Molecular FormulaC22H33NS
Molecular Weight343.58 g/mol
Exact Mass343.23
IUPAC Name(9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine
SMILESCC1C=CC(C2(C)C=C3C(CC2N)SC2(C)CC(C)C=C[C@@H]32)CC1
InChIInChI=1S/C22H33NS/c1-14-5-8-16(9-6-14)21(3)13-17-18-10-7-15(2)12-22(18,4)24-19(17)11-20(21)23/h5,7-8,10,13-16,18-20H,6,9,11-12,23H2,1-4H3/t14?,15?,16?,18-,19?,20?,21?,22?/m0/s1
InChIKeyBDXBFRQFPHYPNS-AWZBYOOUSA-N
XLogP5.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine?
The IUPAC name of (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine (CID 71234951) is (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine.
What is the SMILES notation for (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine?
The canonical SMILES for (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine is CC1C=CC(C2(C)C=C3C(CC2N)SC2(C)CC(C)C=C[C@@H]32)CC1.
What is the InChIKey of (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine?
The InChIKey is BDXBFRQFPHYPNS-AWZBYOOUSA-N. The full InChI is InChI=1S/C22H33NS/c1-14-5-8-16(9-6-14)21(3)13-17-18-10-7-15(2)12-22(18,4)24-19(17)11-20(21)23/h5,7-8,10,13-16,18-20H,6,9,11-12,23H2,1-4H3/t14?,15?,16?,18-,19?,20?,21?,22?/m0/s1.
What are the key properties of (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine?
(9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine has a molecular weight of 343.58 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2,5a,7-trimethyl-2-(4-methylcyclohex-2-en-1-yl)-3,4,4a,6,7,9a-hexahydrodibenzothiophen-3-amine is sourced from PubChem (CID 71234951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).