(12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole

C18H13NS — CID 167223200

IUPAC(12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2c3ccccc3S[C@@H]2c2c1[nH]c1ccccc21
InChIInChI=1S/C18H13NS/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/h1-10,12,18-19H/t12?,18-/m0/s1
InChIKeyQQZZOXQFQNVWBF-ZJFPTPTDSA-N
MW275.38 g/mol
LogP5.13
Rot. Bonds

About (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole

(12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole (PubChem CID 167223200) has the molecular formula C18H13NS and a molecular weight of 275.38 g/mol. Its IUPAC name is (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name(12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole
PubChem CID167223200
Molecular FormulaC18H13NS
Molecular Weight275.38 g/mol
Exact Mass275.08
IUPAC Name(12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2c3ccccc3S[C@@H]2c2c1[nH]c1ccccc21
InChIInChI=1S/C18H13NS/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/h1-10,12,18-19H/t12?,18-/m0/s1
InChIKeyQQZZOXQFQNVWBF-ZJFPTPTDSA-N
XLogP5.13
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole (CID 167223200) is (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole is C1=CC2c3ccccc3S[C@@H]2c2c1[nH]c1ccccc21.
What is the InChIKey of (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is QQZZOXQFQNVWBF-ZJFPTPTDSA-N. The full InChI is InChI=1S/C18H13NS/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/h1-10,12,18-19H/t12?,18-/m0/s1.
What are the key properties of (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole?
(12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 275.38 g/mol, XLogP of 5.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-7a,12a-dihydro-5H-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 167223200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).