2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol

C9H19NOS — CID 61419787

IUPAC2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol
SMILESCC(C)(O)CN1CCCSCC1
InChIInChI=1S/C9H19NOS/c1-9(2,11)8-10-4-3-6-12-7-5-10/h11H,3-8H2,1-2H3
InChIKeyNTLUIRCTCFDPAJ-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.20
Rot. Bonds2

About 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol

2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol (PubChem CID 61419787) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol
PubChem CID61419787
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol
SMILESCC(C)(O)CN1CCCSCC1
InChIInChI=1S/C9H19NOS/c1-9(2,11)8-10-4-3-6-12-7-5-10/h11H,3-8H2,1-2H3
InChIKeyNTLUIRCTCFDPAJ-UHFFFAOYSA-N
XLogP1.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(1,4-Thiazepan-4-yl)propan-2-ol
CID 61419732
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4-[2-[(2-Methylpropan-2-yl)oxy]ethyl]-1,4-thiazepane
CID 84592005
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
CID 103657314
1-(Diethylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246319
1-(Dimethylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246335
1-(Azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246359
1-(Dipropylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246381

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol?
The IUPAC name of 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol (CID 61419787) is 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol.
What is the SMILES notation for 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol?
The canonical SMILES for 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol is CC(C)(O)CN1CCCSCC1.
What is the InChIKey of 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol?
The InChIKey is NTLUIRCTCFDPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-9(2,11)8-10-4-3-6-12-7-5-10/h11H,3-8H2,1-2H3.
What are the key properties of 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol?
2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol has a molecular weight of 189.32 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,4-thiazepan-4-yl)propan-2-ol is sourced from PubChem (CID 61419787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).