(E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one

C16H27NO2S2 — CID 138677453

IUPAC(E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one
SMILESCC1CCCC(C)(C)C1/C=C/C(=O)N1CCS(=S=O)CC1
InChIInChI=1S/C16H27NO2S2/c1-13-5-4-8-16(2,3)14(13)6-7-15(18)17-9-11-21(20-19)12-10-17/h6-7,13-14H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyICARFJQQJKQLDW-VOTSOKGWSA-N
MW329.53 g/mol
LogP2.59
Rot. Bonds2

About (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one

(E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one (PubChem CID 138677453) has the molecular formula C16H27NO2S2 and a molecular weight of 329.53 g/mol. Its IUPAC name is (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one
PubChem CID138677453
Molecular FormulaC16H27NO2S2
Molecular Weight329.53 g/mol
Exact Mass329.15
IUPAC Name(E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one
SMILESCC1CCCC(C)(C)C1/C=C/C(=O)N1CCS(=S=O)CC1
InChIInChI=1S/C16H27NO2S2/c1-13-5-4-8-16(2,3)14(13)6-7-15(18)17-9-11-21(20-19)12-10-17/h6-7,13-14H,4-5,8-12H2,1-3H3/b7-6+
InChIKeyICARFJQQJKQLDW-VOTSOKGWSA-N
XLogP2.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one (CID 138677453) is (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one is CC1CCCC(C)(C)C1/C=C/C(=O)N1CCS(=S=O)CC1.
What is the InChIKey of (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one?
The InChIKey is ICARFJQQJKQLDW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H27NO2S2/c1-13-5-4-8-16(2,3)14(13)6-7-15(18)17-9-11-21(20-19)12-10-17/h6-7,13-14H,4-5,8-12H2,1-3H3/b7-6+.
What are the key properties of (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one?
(E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one has a molecular weight of 329.53 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-sulfinyl-1,4-thiazinan-4-yl)-3-(2,2,6-trimethylcyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 138677453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).