1-(1,4-thiazepan-4-yl)butan-2-ol

C9H19NOS — CID 61419733

IUPAC1-(1,4-thiazepan-4-yl)butan-2-ol
SMILESCCC(O)CN1CCCSCC1
InChIInChI=1S/C9H19NOS/c1-2-9(11)8-10-4-3-6-12-7-5-10/h9,11H,2-8H2,1H3
InChIKeyPRLYWBGVFZKTMT-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.20
Rot. Bonds3

About 1-(1,4-thiazepan-4-yl)butan-2-ol

1-(1,4-thiazepan-4-yl)butan-2-ol (PubChem CID 61419733) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 1-(1,4-thiazepan-4-yl)butan-2-ol.

Molecular Properties

Compound Name1-(1,4-thiazepan-4-yl)butan-2-ol
PubChem CID61419733
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name1-(1,4-thiazepan-4-yl)butan-2-ol
SMILESCCC(O)CN1CCCSCC1
InChIInChI=1S/C9H19NOS/c1-2-9(11)8-10-4-3-6-12-7-5-10/h9,11H,2-8H2,1H3
InChIKeyPRLYWBGVFZKTMT-UHFFFAOYSA-N
XLogP1.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-thiazepan-4-yl)butan-2-ol?
The IUPAC name of 1-(1,4-thiazepan-4-yl)butan-2-ol (CID 61419733) is 1-(1,4-thiazepan-4-yl)butan-2-ol.
What is the SMILES notation for 1-(1,4-thiazepan-4-yl)butan-2-ol?
The canonical SMILES for 1-(1,4-thiazepan-4-yl)butan-2-ol is CCC(O)CN1CCCSCC1.
What is the InChIKey of 1-(1,4-thiazepan-4-yl)butan-2-ol?
The InChIKey is PRLYWBGVFZKTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-2-9(11)8-10-4-3-6-12-7-5-10/h9,11H,2-8H2,1H3.
What are the key properties of 1-(1,4-thiazepan-4-yl)butan-2-ol?
1-(1,4-thiazepan-4-yl)butan-2-ol has a molecular weight of 189.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-thiazepan-4-yl)butan-2-ol is sourced from PubChem (CID 61419733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).