(3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine

C11H17NS — CID 101198438

IUPAC(3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine
SMILESCC(C)[C@H]1CSC2C=CC=C2CN1
InChIInChI=1S/C11H17NS/c1-8(2)10-7-13-11-5-3-4-9(11)6-12-10/h3-5,8,10-12H,6-7H2,1-2H3/t10-,11?/m1/s1
InChIKeyQGVAQTMZHILRIB-NFJWQWPMSA-N
MW195.33 g/mol
LogP2.21
Rot. Bonds1

About (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine

(3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine (PubChem CID 101198438) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine.

Molecular Properties

Compound Name(3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine
PubChem CID101198438
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name(3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine
SMILESCC(C)[C@H]1CSC2C=CC=C2CN1
InChIInChI=1S/C11H17NS/c1-8(2)10-7-13-11-5-3-4-9(11)6-12-10/h3-5,8,10-12H,6-7H2,1-2H3/t10-,11?/m1/s1
InChIKeyQGVAQTMZHILRIB-NFJWQWPMSA-N
XLogP2.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine?
The IUPAC name of (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine (CID 101198438) is (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine.
What is the SMILES notation for (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine?
The canonical SMILES for (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine is CC(C)[C@H]1CSC2C=CC=C2CN1.
What is the InChIKey of (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine?
The InChIKey is QGVAQTMZHILRIB-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H17NS/c1-8(2)10-7-13-11-5-3-4-9(11)6-12-10/h3-5,8,10-12H,6-7H2,1-2H3/t10-,11?/m1/s1.
What are the key properties of (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine?
(3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine has a molecular weight of 195.33 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-yl-3,4,5,8a-tetrahydro-2H-cyclopenta[f][1,4]thiazepine is sourced from PubChem (CID 101198438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).