1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol

C12H25NOS — CID 107271898

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
SMILESCCC(C)(O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C12H25NOS/c1-5-12(4,14)10-13-7-6-11(2,3)15-9-8-13/h14H,5-10H2,1-4H3
InChIKeyCPKMXJOJRPQIKQ-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.36
Rot. Bonds3

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol (PubChem CID 107271898) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
PubChem CID107271898
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
SMILESCCC(C)(O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C12H25NOS/c1-5-12(4,14)10-13-7-6-11(2,3)15-9-8-13/h14H,5-10H2,1-4H3
InChIKeyCPKMXJOJRPQIKQ-UHFFFAOYSA-N
XLogP2.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-Thiazepan-4-yl)butan-2-ol
CID 61419733
2-Methyl-1-(1,4-thiazepan-4-yl)propan-2-ol
CID 61419787
2-Methyl-4-(1,4-thiazepan-4-yl)butan-2-ol
CID 79360816
3-(Diethylaminomethyl)thiolan-3-ol
CID 84732966
1-(3-Ethylsulfanylpropyl)-3-methylpyrrolidin-3-ol
CID 103728379
3-[(1,1-Dioxo-1,4-thiazepan-4-yl)methyl]pentan-3-ol
CID 103935804
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2,3-dimethylbutan-2-ol
CID 104926800
1-(1,1-Dioxo-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 105352566
1-(Azepan-1-yl)-2-methyl-3-methylsulfanylpropan-2-ol
CID 106246359
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
CID 107271919
3-[(7,7-Dimethyl-1,4-thiazepan-4-yl)methyl]pentan-3-ol
CID 107271920
4-(7,7-Dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol
CID 107271922

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol (CID 107271898) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol is CCC(C)(O)CN1CCSC(C)(C)CC1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
The InChIKey is CPKMXJOJRPQIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-5-12(4,14)10-13-7-6-11(2,3)15-9-8-13/h14H,5-10H2,1-4H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol has a molecular weight of 231.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 107271898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).