2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol

C11H22N2OS — CID 106160666

IUPAC2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCSC(CO)C(C)NC1=NCCCCC1
InChIInChI=1S/C11H22N2OS/c1-9(10(8-14)15-2)13-11-6-4-3-5-7-12-11/h9-10,14H,3-8H2,1-2H3,(H,12,13)
InChIKeyKKPSCKSQGOMETB-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.66
Rot. Bonds4

About 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol

2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (PubChem CID 106160666) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
PubChem CID106160666
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol
SMILESCSC(CO)C(C)NC1=NCCCCC1
InChIInChI=1S/C11H22N2OS/c1-9(10(8-14)15-2)13-11-6-4-3-5-7-12-11/h9-10,14H,3-8H2,1-2H3,(H,12,13)
InChIKeyKKPSCKSQGOMETB-UHFFFAOYSA-N
XLogP1.66
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol (CID 106160666) is 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is CSC(CO)C(C)NC1=NCCCCC1.
What is the InChIKey of 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
The InChIKey is KKPSCKSQGOMETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(10(8-14)15-2)13-11-6-4-3-5-7-12-11/h9-10,14H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol?
2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol has a molecular weight of 230.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)butan-1-ol is sourced from PubChem (CID 106160666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).