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

C20H31NOS — CID 177144144

IUPAC3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCSNCC1=CC=C2C3=C(C(C)C)CCC3(C)CCC2C(O)C1
InChIInChI=1S/C20H31NOS/c1-13(2)15-7-9-20(3)10-8-16-17(19(15)20)6-5-14(11-18(16)22)12-21-23-4/h5-6,13,16,18,21-22H,7-12H2,1-4H3
InChIKeySUUOXUGJDMCOHN-UHFFFAOYSA-N
MW333.54 g/mol
LogP4.63
Rot. Bonds4

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

3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (PubChem CID 177144144) has the molecular formula C20H31NOS and a molecular weight of 333.54 g/mol. Its IUPAC name is 3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
PubChem CID177144144
Molecular FormulaC20H31NOS
Molecular Weight333.54 g/mol
Exact Mass333.21
IUPAC Name3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
SMILESCSNCC1=CC=C2C3=C(C(C)C)CCC3(C)CCC2C(O)C1
InChIInChI=1S/C20H31NOS/c1-13(2)15-7-9-20(3)10-8-16-17(19(15)20)6-5-14(11-18(16)22)12-21-23-4/h5-6,13,16,18,21-22H,7-12H2,1-4H3
InChIKeySUUOXUGJDMCOHN-UHFFFAOYSA-N
XLogP4.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
8-[(dimethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144250
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
8-[(cyclopropylsulfanylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144320
2-[5-(Aminomethyl)cyclohexa-1,5-dien-1-yl]-1-(4-methylcyclohexyl)ethanol
CID 167649565

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The IUPAC name of 3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol (CID 177144144) is 3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol.
What is the SMILES notation for 3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The canonical SMILES for 3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is CSNCC1=CC=C2C3=C(C(C)C)CCC3(C)CCC2C(O)C1.
What is the InChIKey of 3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
The InChIKey is SUUOXUGJDMCOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NOS/c1-13(2)15-7-9-20(3)10-8-16-17(19(15)20)6-5-14(11-18(16)22)12-21-23-4/h5-6,13,16,18,21-22H,7-12H2,1-4H3.
What are the key properties of 3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol?
3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol has a molecular weight of 333.54 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-8-[(methylsulfanylamino)methyl]-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol is sourced from PubChem (CID 177144144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).