(E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide

C9H19NOS2 — CID 135220057

IUPAC(E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide
SMILESCC/C=C/CCS(=O)(=S)NC(C)C
InChIInChI=1S/C9H19NOS2/c1-4-5-6-7-8-13(11,12)10-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3/b6-5+
InChIKeyJBXYFNOYDZCUKV-AATRIKPKSA-N
MW221.39 g/mol
LogP2.00
Rot. Bonds6

About (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide

(E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide (PubChem CID 135220057) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide.

Molecular Properties

Compound Name(E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide
PubChem CID135220057
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name(E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide
SMILESCC/C=C/CCS(=O)(=S)NC(C)C
InChIInChI=1S/C9H19NOS2/c1-4-5-6-7-8-13(11,12)10-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3/b6-5+
InChIKeyJBXYFNOYDZCUKV-AATRIKPKSA-N
XLogP2.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-[(Z)-oct-5-en-2-yl]ethanesulfonamide
CID 102174654
(Z)-7-ethylsulfonylhept-3-ene
CID 89382151
(3Z,7Z,11Z)-tetradeca-3,7,11-triene
CID 123167975
(7Z)-deca-3,7-diene
CID 173009236
2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
CID 123679656
N-[(E)-hept-4-enyl]methanesulfonamide
CID 134862066
10-methylundeca-3,7-diene
CID 91333064
N-[(E)-2-methyloct-5-en-2-yl]methanesulfonamide;molecular hydrogen;propane
CID 144881759
8-methylnon-3-ene
CID 54424784
(Z)-N,N,2-trimethyloct-5-enamide
CID 150696751
3-butyldec-7-ene-2-sulfonic acid
CID 173007982
3-butyldec-7-ene-1-sulfonic acid
CID 87105090

Frequently Asked Questions

What is the IUPAC name of (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide?
The IUPAC name of (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide (CID 135220057) is (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide.
What is the SMILES notation for (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide?
The canonical SMILES for (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide is CC/C=C/CCS(=O)(=S)NC(C)C.
What is the InChIKey of (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide?
The InChIKey is JBXYFNOYDZCUKV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-4-5-6-7-8-13(11,12)10-9(2)3/h5-6,9-10H,4,7-8H2,1-3H3/b6-5+.
What are the key properties of (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide?
(E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide has a molecular weight of 221.39 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-propan-2-ylhex-3-ene-1-sulfonothioamide is sourced from PubChem (CID 135220057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).