(5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane

C12H25NOS2 — CID 161070770

IUPAC(5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane
SMILESCC1(C)CC(=O)N[C@H]2CCCC[C@@H]2C1.S.S
InChIInChI=1S/C12H21NO.2H2S/c1-12(2)7-9-5-3-4-6-10(9)13-11(14)8-12;;/h9-10H,3-8H2,1-2H3,(H,13,14);2*1H2/t9-,10+;;/m1../s1
InChIKeyUEPVHDZDRDQCGD-NKRBYZSKSA-N
MW263.47 g/mol
LogP2.71
Rot. Bonds

About (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane

(5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane (PubChem CID 161070770) has the molecular formula C12H25NOS2 and a molecular weight of 263.47 g/mol. Its IUPAC name is (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane.

Molecular Properties

Compound Name(5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane
PubChem CID161070770
Molecular FormulaC12H25NOS2
Molecular Weight263.47 g/mol
Exact Mass263.14
IUPAC Name(5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane
SMILESCC1(C)CC(=O)N[C@H]2CCCC[C@@H]2C1.S.S
InChIInChI=1S/C12H21NO.2H2S/c1-12(2)7-9-5-3-4-6-10(9)13-11(14)8-12;;/h9-10H,3-8H2,1-2H3,(H,13,14);2*1H2/t9-,10+;;/m1../s1
InChIKeyUEPVHDZDRDQCGD-NKRBYZSKSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane?
The IUPAC name of (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane (CID 161070770) is (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane.
What is the SMILES notation for (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane?
The canonical SMILES for (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane is CC1(C)CC(=O)N[C@H]2CCCC[C@@H]2C1.S.S.
What is the InChIKey of (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane?
The InChIKey is UEPVHDZDRDQCGD-NKRBYZSKSA-N. The full InChI is InChI=1S/C12H21NO.2H2S/c1-12(2)7-9-5-3-4-6-10(9)13-11(14)8-12;;/h9-10H,3-8H2,1-2H3,(H,13,14);2*1H2/t9-,10+;;/m1../s1.
What are the key properties of (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane?
(5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane has a molecular weight of 263.47 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4,4-dimethyl-3,5,5a,6,7,8,9,9a-octahydro-1H-benzo[b]azepin-2-one;sulfane is sourced from PubChem (CID 161070770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).