8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

C22H33NOS — CID 177144320

IUPAC8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CNSC4CC4)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C22H33NOS/c1-14(2)17-8-10-22(3)11-9-18-19(21(17)22)7-4-15(12-20(18)24)13-23-25-16-5-6-16/h4,7,14,16,18,20,23-24H,5-6,8-13H2,1-3H3
InChIKeyNSYNIPQAVRSNDD-UHFFFAOYSA-N
MW359.58 g/mol
LogP5.17
Rot. Bonds5

About 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol

8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (PubChem CID 177144320) has the molecular formula C22H33NOS and a molecular weight of 359.58 g/mol. Its IUPAC name is 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
PubChem CID177144320
Molecular FormulaC22H33NOS
Molecular Weight359.58 g/mol
Exact Mass359.23
IUPAC Name8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(CNSC4CC4)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C22H33NOS/c1-14(2)17-8-10-22(3)11-9-18-19(21(17)22)7-4-15(12-20(18)24)13-23-25-16-5-6-16/h4,7,14,16,18,20,23-24H,5-6,8-13H2,1-3H3
InChIKeyNSYNIPQAVRSNDD-UHFFFAOYSA-N
XLogP5.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol with MolForge

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Launch Full Analysis

Related Compounds

(3aS,5aR,6S)-8-(aminomethyl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144134
3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144144
N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]methanesulfinamide
CID 177144258

Frequently Asked Questions

What is the IUPAC name of 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The IUPAC name of 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (CID 177144320) is 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.
What is the SMILES notation for 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The canonical SMILES for 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is CC(C)C1=C2C3=CC=C(CNSC4CC4)CC(O)C3CCC2(C)CC1.
What is the InChIKey of 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The InChIKey is NSYNIPQAVRSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NOS/c1-14(2)17-8-10-22(3)11-9-18-19(21(17)22)7-4-15(12-20(18)24)13-23-25-16-5-6-16/h4,7,14,16,18,20,23-24H,5-6,8-13H2,1-3H3.
What are the key properties of 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol has a molecular weight of 359.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is sourced from PubChem (CID 177144320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).