2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole

C18H23NS — CID 163635689

IUPAC2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2SC3=C(C=CC4NC5CCCCC5C34)C2CC1
InChIInChI=1S/C18H23NS/c1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17/h4,8-11,13-17,19H,1-3,5-7H2
InChIKeyHZXHBNZXQFFVQP-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.04
Rot. Bonds

About 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole

2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole (PubChem CID 163635689) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole
PubChem CID163635689
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC Name2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2SC3=C(C=CC4NC5CCCCC5C34)C2CC1
InChIInChI=1S/C18H23NS/c1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17/h4,8-11,13-17,19H,1-3,5-7H2
InChIKeyHZXHBNZXQFFVQP-UHFFFAOYSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(1,6,7,9b-tetrahydrodibenzothiophen-4-yl)-4b,8a,9,9a-tetrahydro-1H-carbazole
CID 71007516
4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole
CID 71234797
N-[4-[5-[5-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-4-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohex-3-en-1-ylcyclohex-3-en-1-yl]-5-cyclohex-3-en-1-ylcyclohexa-2,4-dien-1-amine
CID 129054694
3-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-2,3,4,4a,5,5a,7a,7b,11a,12a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole
CID 129125627
2,3,4,5,5a,6,7,7a,7b,8,9,11a,12a,12b-tetradecahydro-1H-[1]benzothiolo[3,2-c]carbazole
CID 129125731
5-Cyclohex-2-en-1-yl-1,2,3,4,5a,7a,7b,11a,12a,12b-decahydro-[1]benzothiolo[3,2-c]carbazole
CID 134390669
(4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine
CID 135218342
2-[(E)-(3,5-dimethylcyclohex-2-en-1-ylidene)methyl]-3-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-3-ium
CID 140625830
4-[9-(1,2,4a,5a,6,7,8,9,9a,9b-decahydrodibenzothiophen-2-yl)-3,4,4a,4b,5,6,8a,9a-octahydrocarbazol-2-yl]-2-cyclohex-3-en-1-yl-N-cyclohexylcyclohexa-1,3-dien-1-amine
CID 145430262
3-[4-(1,2,3,4,5a,8,9,9a-octahydrodibenzothiophen-2-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-carbazole
CID 145684218
N-[2-[2-(9-cyclohex-3-en-1-yl-1,2,4a,4b,5,6,7,8,8a,9a-decahydrocarbazol-4-yl)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]-1-(3-cyclohex-2-en-1-ylcyclohexen-1-yl)-1,2,3,5a,6,7,9a,9b-octahydrodibenzothiophen-4-amine
CID 146490438
3-Cyclohex-2-en-1-yl-2-propan-2-yl-5-(2,3,4,5-tetrahydro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydropyridine
CID 156315896

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole (CID 163635689) is 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole is C1=CC2SC3=C(C=CC4NC5CCCCC5C34)C2CC1.
What is the InChIKey of 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is HZXHBNZXQFFVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-3-7-14-13(6-1)17-15(19-14)10-9-12-11-5-2-4-8-16(11)20-18(12)17/h4,8-11,13-17,19H,1-3,5-7H2.
What are the key properties of 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole?
2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 285.46 g/mol, XLogP of 4.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,5a,7b,8,9,11a,12b,12c-dodecahydro-1H-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 163635689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).